Information card for entry 4035765

Structure parameters

• Formula: C11 H12 O5
• Calculated formula: C11 H12 O5
• SMILES: O1OC(=O)[C@H]([C@]1(OO)C)Cc1ccccc1.O1OC(=O)[C@@H]([C@@]1(OO)C)Cc1ccccc1
• Title of publication: Five Roads That Converge at the Cyclic Peroxy-Criegee Intermediates: BF₃-Catalyzed Synthesis of β-Hydroperoxy-β-peroxylactones.
• Authors of publication: Vil', Vera A.; Gomes, Gabriel Dos Passos; Ekimova, Maria V.; Lyssenko, Konstantin A.; Syroeshkin, Mikhail A.; Nikishin, Gennady I.; Alabugin, Igor V.; Terent'ev, Alexander O.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 21
• Pages of publication: 13427 - 13445
• a: 26.219 ± 0.005 Å
• b: 5.8096 ± 0.0011 Å
• c: 14.123 ± 0.003 Å
• α: 90°
• β: 105.602 ± 0.005°
• γ: 90°
• Cell volume: 2072 ± 0.7 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0658
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.1312
• Weighted residual factors for all reflections included in the refinement: 0.1396
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No